3-Phenyl-2-propynenitrile
Basic information
- CAS
935-02-4- Standard SMILES
N#CC#Cc1ccccc1- InChIKey
IYXVSRXFGYDNEV-UHFFFAOYSA-N- Molecular formula
- C9H5N
- Average molar mass
- 127.14 g/mol
- Monoisotopic mass
- 127.04219916
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Phenyl-2-propynenitrile
- IUPAC
- 3-phenylprop-2-ynenitrile
- English name
- 2-Propynenitrile, 3-phenyl- (9CI)
- Molecular formula
- C9H5N
- Molecular weight
- 127.14
Names & synonyms
935-02-43-phenyl-2-propynenitrilePropiolonitrile, phenyl-DTXSID90239443RefChem:504864DTXCID10161934624-372-43-Phenylpropiolonitrile3-phenylprop-2-ynenitrilePhenylpropiolonitrileMFCD19300770Phenylpropiolique nitrile
Show more names
Phenylcyanoacetylene3-Phenylpropynenitrile1-Cyano-2-phenylacetylene
NSC 71547BRN 0386022SCHEMBL1539081CyanophenylacetyleneAKOS0159989102-Propynenitrile, 3-phenyl-Phenylpropynenitrile3-Phenylpropalonitrile
Database identifiers
- CAS
935-02-4- PubChem CID
- 96382
- DTXSID
DTXSID90239443- EC Number
- 624-372-4
- Nikkaji
- J828.295A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 201
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 37 · 37-42℃
- Boiling point
- 216 ℃ · 216℃
- Density
- 1.09 · 1.09
- refractive index
- 1.4804 · 1.4804 (estimate)
- Flash point
- 88 ℃ · 88℃
- storage temp.
- 2 · 2-8°C
- form
- powder to lump
- color
- White to Almost white
- InChI
- 1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H
- InChIKey
- IYXVSRXFGYDNEV-UHFFFAOYSA-N
- SMILES
- N#CC#Cc1ccccc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- rtecs
- UE0220000
- ridadr
- UN 2811 6.1 / PGIII
- hs_code
- 2926907090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers
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Related reactions
2 records
Compound notes
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